Chemoinformaics analysis of 2,2,6-Trimethylcyclohexanone


Molecular Weight 140.226 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 140.12 nRing 1
Solubility: LogS -2.015 nHRing 0
Solubility: LogP 2.247 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.5007
nHD 0 BPOL 16.9193
QED 0.505
Synth 3.108
Natural Product Likeliness 2.145
NR-PPAR-gamma 0.115
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.006
CACO-2 -4.404
MDCK 0.000019
BBB 0.924
PPB 0.868919
VDSS 1.106
FU 0.292799
CYP1A2-inh 0.304
CYP1A2-sub 0.911
CYP2c19-inh 0.215
CYP2c19-sub 0.928
CYP2c9-inh 0.076
CYP2c9-sub 0.825
CYP2d6-inh 0.012
CYP2d6-sub 0.862
CYP3a4-inh 0.047
CYP3a4-sub 0.268
CL 10.462
T12 0.706
hERG 0.01
Ames 0.119
ROA 0.21
SkinSen 0.147
Carcinogencity 0.637
EI 0.964
Respiratory 0.809
NR-Aromatase 0.021
Antiviral No
Prediction 0.938259